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We use computational methods to design and investigate novel materials for a wide range of applications, including electronics, optoelectronics, energy conversion, efficiency, and storage. Most of our work centers on electronic structure, first-principles methods based on density functional theory.

The goal is to advance our understanding of how materials behave at the microscopic level, and how this is translated into macroscopic properties that can be probed experimentally and optimized for the various desired applications. Special emphasis is given to the combined effort of computer simulations and experiments in exploring novel materials and uncovering new physical phenomena. More specifically we are interested in defects and doping of oxide and nitride semiconductors, complex oxides and their heterostructures, Heusler compounds, novel materials for photovoltaics, and two-dimensional (2D) layered materials.